MMsINC Database Search


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MMsINC code: MMs01337357

Type: Neutral
Formula: C₁₇H₁₃ClF₃N₃O₄S₂

SMILES:

Clc1cc(cnc1NC(=O)CSc1oc2c(n1)cc(S(=O)(=O)CC)cc2)C(F)(F)F

InChI:

InChI=1/C17H13ClF3N3O4S2/c1-2-30(26,27)10-3-4-13-12(6-10)23-16(28-13)29-8-14(25)24-15-11(18)5-9(7-22-15)17(19,20)21/h3-7H,2,8H2,1H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9387 kcal/mol

Physical Properties
Molecular Weight: 479.887 g/mol	logS: -6.94632	SlogP: 4.7309	Reactive groups: 0

Topological Properties
Globularity: 0.0135908	Sterimol/B1: 2.51407	Sterimol/B2: 3.29147	Sterimol/B3: 4.26577
Sterimol/B4: 5.54902	Sterimol/L: 22.7998

Surface and Volume Properties
Accessible surface: 684.211	Positive charged surface: 296.511	Negative charged surface: 387.7	Volume: 359.5
Hydrophobic surface: 367.239	Hydrophilic surface: 316.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.